N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide

C25H31NO3 — CID 54152025

IUPACN-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide
SMILESC#CCCC1=CC2=C(NC(C)=O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H31NO3/c1-5-6-7-16-14-19-23(26-15(2)27)20(28)11-13-24(19,3)18-10-12-25(4)17(22(16)18)8-9-21(25)29/h1,14,17-18,22H,6-13H2,2-4H3,(H,26,27)/t17-,18-,22-,24+,25-/m0/s1
InChIKeyOIKIBHIBGJHMMB-GLQNRZCPSA-N
MW393.53 g/mol
LogP4.11
Rot. Bonds3

About N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide

N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide (PubChem CID 54152025) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide.

Molecular Properties

Compound NameN-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide
PubChem CID54152025
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC NameN-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide
SMILESC#CCCC1=CC2=C(NC(C)=O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H31NO3/c1-5-6-7-16-14-19-23(26-15(2)27)20(28)11-13-24(19,3)18-10-12-25(4)17(22(16)18)8-9-21(25)29/h1,14,17-18,22H,6-13H2,2-4H3,(H,26,27)/t17-,18-,22-,24+,25-/m0/s1
InChIKeyOIKIBHIBGJHMMB-GLQNRZCPSA-N
XLogP4.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide?
The IUPAC name of N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide (CID 54152025) is N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide.
What is the SMILES notation for N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide?
The canonical SMILES for N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide is C#CCCC1=CC2=C(NC(C)=O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide?
The InChIKey is OIKIBHIBGJHMMB-GLQNRZCPSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-6-7-16-14-19-23(26-15(2)27)20(28)11-13-24(19,3)18-10-12-25(4)17(22(16)18)8-9-21(25)29/h1,14,17-18,22H,6-13H2,2-4H3,(H,26,27)/t17-,18-,22-,24+,25-/m0/s1.
What are the key properties of N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide?
N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,10R,13S,14S)-7-but-3-ynyl-10,13-dimethyl-3,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide is sourced from PubChem (CID 54152025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).